NP-MRD: Showing NP-Card for (3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone (NP0317980)

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Record Information

Version

2.0

Created at

2022-09-11 18:11:46 UTC

Updated at

2022-09-11 18:11:46 UTC

NP-MRD ID

NP0317980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

Description

Valinomycin belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone is found in Streptomyces griseus. (3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone was first documented in 2021 (PMID: 34946638). Based on a literature review a significant number of articles have been published on valinomycin (PMID: 36016355) (PMID: 35961396) (PMID: 35900329) (PMID: 35877870) (PMID: 35837472) (PMID: 35659575).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220112D          

 78 78  0  0  1  0            999 V2000
   -0.9355    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3809    4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
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 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
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  4 77  1  0  0  0  0
 77 78  2  0  0  0  0
M  END

     RDKit          3D

168168  0  0  0  0  0  0  0  0999 V2000
    8.9822    0.9691   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845   -0.1125   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178   -1.2660   -2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831   -0.5738   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6533   -1.7252   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -2.5825   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -2.3364   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0105   -6.0416   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -4.7678   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1761   -8.7418    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2818    8.5567    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    6.5761    0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    5.5103    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112220112D          

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    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    5.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  4  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  1  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 67 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  4  0  0  0
 72 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
  4 77  1  0  0  0  0
 77 78  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0317980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)C(N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C1O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42?/m0/s1

> <INCHI_KEY>
FCFNRCROJUBPLU-CVZFCLRKSA-N

> <FORMULA>
C54H90N6O18

> <MOLECULAR_WEIGHT>
1111.338

> <EXACT_MASS>
1110.631160082

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
116.27088492771209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12R,15S,18S,21R,27S,30S,36R)-5,11,17,23,29,35-hexahydroxy-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <JCHEM_LOGP>
10.84181741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.147788024059693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.75424046427778

> <JCHEM_PKA_STRONGEST_BASIC>
0.6470365424336854

> <JCHEM_POLAR_SURFACE_AREA>
353.34000000000003

> <JCHEM_REFRACTIVITY>
279.96060000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,12S,15R,21S,24S,30R,33S,36S)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.746   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   3.644   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.532   1.379   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.682  -3.009   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.976  -4.771   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.874  -3.437   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.247  -6.384   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.207  -7.287   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.541  -4.977   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.541  -7.645   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.621  -7.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.161  -7.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.851  -8.978   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.621  -4.977   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.955  -5.747   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.860  -6.993   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.956  -4.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.622  -7.287   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.828  -3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.235  -4.064   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.598  -2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.138  -2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.908  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.908  -3.437   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      12.828  -0.770   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      14.162   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.694   0.161   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.162   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.496   2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.828   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.598   3.644   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.138   3.644   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.828   4.977   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.828   7.645   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.138   6.311   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      11.288   4.977   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      11.288   6.517   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.915   7.924   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.955   7.287   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.621   9.597   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.288   9.597   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.621   6.517   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.851   7.851   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       7.690   9.383   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.311   7.851   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.541   9.185   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.001   9.185   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.311  10.518   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0       5.541   6.517   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.302   8.533   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.874   6.517   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.874   4.977   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       0.564   6.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   77                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   71                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   67   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76    4   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₀N₆O₁₈

Average Mass

1111.3380 Da

Monoisotopic Mass

1110.63116 Da

IUPAC Name

(3S,6S,9R,12R,15S,18S,21R,27S,30S,36R)-5,11,17,23,29,35-hexahydroxy-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

Traditional Name

(3R,6R,9S,12S,15R,21S,24S,30R,33S,36S)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)C(N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C1O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42?/m0/s1

InChI Key

FCFNRCROJUBPLU-CVZFCLRKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Cyclic depsipeptide
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.84	ChemAxon
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	353.34 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	279.96 m³·mol⁻¹	ChemAxon
Polarizability	116.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

48063580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valinomycin

METLIN ID

Not Available

PubChem Compound

131668508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka Y, Tanabe E, Nonaka Y, Uemura M, Tajima T, Ochiai K: Ionophore Antibiotics Inhibit Type II Feline Coronavirus Proliferation In Vitro. Viruses. 2022 Aug 6;14(8):1734. doi: 10.3390/v14081734. [PubMed:36016355 ]
Lu S, Hu J, Xie X, Zhou R, Li F, Huang R, He J: Secondary Metabolites with Cytotoxic Activities from Streptomyces sp. BM-8 Isolated from the Feces of Equusquagga. Molecules. 2021 Dec 13;26(24):7556. doi: 10.3390/molecules26247556. [PubMed:34946638 ]
Malas KM, Lambert DS, Heisner JS, Camara AKS, Stowe DF: Time and charge/pH-dependent activation of K(+) channel-mediated K(+) influx and K(+)/H(+) exchange in guinea pig heart isolated mitochondria; role in bioenergetic stability. Biochim Biophys Acta Bioenerg. 2022 Nov 1;1863(8):148908. doi: 10.1016/j.bbabio.2022.148908. Epub 2022 Aug 9. [PubMed:35961396 ]
Hernandez-Garduno S, Chavez JC, Matamoros-Volante A, Sanchez-Guevara Y, Torres P, Trevino CL, Nishigaki T: Hyperpolarization induces cytosolic alkalization of mouse sperm flagellum probably through sperm Na+/H+ exchanger. Reproduction. 2022 Aug 24;164(4):125-134. doi: 10.1530/REP-22-0101. Print 2022 Oct 1. [PubMed:35900329 ]
Belosludtseva NV, Pavlik LL, Belosludtsev KN, Saris NL, Shigaeva MI, Mironova GD: The Short-Term Opening of Cyclosporin A-Independent Palmitate/Sr(2+)-Induced Pore Can Underlie Ion Efflux in the Oscillatory Mode of Functioning of Rat Liver Mitochondria. Membranes (Basel). 2022 Jun 28;12(7):667. doi: 10.3390/membranes12070667. [PubMed:35877870 ]
Plocinska R, Wasik K, Plocinski P, Lechowicz E, Antczak M, Blaszczyk E, Dziadek B, Slomka M, Rumijowska-Galewicz A, Dziadek J: The Orphan Response Regulator Rv3143 Modulates the Activity of the NADH Dehydrogenase Complex (Nuo) in Mycobacterium tuberculosis via Protein-Protein Interactions. Front Cell Infect Microbiol. 2022 Jun 28;12:909507. doi: 10.3389/fcimb.2022.909507. eCollection 2022. [PubMed:35837472 ]
Luzak B, Siarkiewicz P, Boncler M: An evaluation of a new high-sensitivity PrestoBlue assay for measuring cell viability and drug cytotoxicity using EA.hy926 endothelial cells. Toxicol In Vitro. 2022 Sep;83:105407. doi: 10.1016/j.tiv.2022.105407. Epub 2022 Jun 1. [PubMed:35659575 ]
Ortiz-Sanchez PB, Roa-Espitia AL, Fierro R, Lopez-Torres AS, Jimenez-Morales I, Oseguera-Lopez I, Hernandez-Gonzalez EO, Gonzalez-Marquez H: Perfluorooctane sulfonate and perfluorooctanoic acid induce plasma membrane dysfunction in boar spermatozoa during in vitro capacitation. Reprod Toxicol. 2022 Jun;110:85-96. doi: 10.1016/j.reprotox.2022.03.013. Epub 2022 Mar 29. [PubMed:35364258 ]
Zhang D, Bao Y, Ma Z, Zhou J, Chen H, Lu Y, Zhu L, Chen X: Optimization of fermentation medium and conditions for enhancing valinomycin production by Streptomyces sp. ZJUT-IFE-354. Prep Biochem Biotechnol. 2023;53(2):157-166. doi: 10.1080/10826068.2022.2053991. Epub 2022 Mar 24. [PubMed:35323097 ]
Watson DJ, Meyers PR, Acquah KS, Dziwornu GA, Barnett CB, Wiesner L: Discovery of Novel Cyclic Ethers with Synergistic Antiplasmodial Activity in Combination with Valinomycin. Molecules. 2021 Dec 10;26(24):7494. doi: 10.3390/molecules26247494. [PubMed:34946577 ]
Zhang D, Ma Z, Chen H, Ma W, Zhou J, Wang Q, Min C, Lu Y, Chen X: Efficient production of valinomycin by the soil bacterium, Streptomyces sp. ZJUT-IFE-354. 3 Biotech. 2022 Jan;12(1):2. doi: 10.1007/s13205-021-03055-5. Epub 2021 Dec 2. [PubMed:34926115 ]
Boyd MA, Davis AM, Chambers NR, Tran P, Prindle A, Kamat NP: Vesicle-Based Sensors for Extracellular Potassium Detection. Cell Mol Bioeng. 2021 Aug 10;14(5):459-469. doi: 10.1007/s12195-021-00688-7. eCollection 2021 Oct. [PubMed:34777604 ]
Son S, Yoon SH, Chae BJ, Hwang I, Shim DW, Choe YH, Hyun YM, Yu JW: Neutrophils Facilitate Prolonged Inflammasome Response in the DAMP-Rich Inflammatory Milieu. Front Immunol. 2021 Sep 29;12:746032. doi: 10.3389/fimmu.2021.746032. eCollection 2021. [PubMed:34659244 ]
Mukherjee A, Ghule S, Vanka K: Computational Insights into the Role of External and Local Electric Fields in Macrocyclic Chemical and Biological Systems. Chemphyschem. 2021 Dec 3;22(23):2484-2492. doi: 10.1002/cphc.202100581. Epub 2021 Oct 18. [PubMed:34606681 ]
LOTUS database [Link]

Showing NP-Card for (3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone (NP0317980)

MOL for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D MOL for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D SDF for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D-SDF for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

PDB for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D PDB for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

SMILES for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

INCHI for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

Structure for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D Structure for NP0317980 ((3r,6r,9s,12s,15r,21s,24s,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)